[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

C19H19N3O6S — CID 7974113

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1OC
InChIInChI=1S/C19H19N3O6S/c1-21-29(25,26)17-12-14(8-9-16(17)27-2)19(24)28-13-18(23)22(11-10-20)15-6-4-3-5-7-15/h3-9,12,21H,11,13H2,1-2H3
InChIKeyDCORJXVXGYQOGN-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.32
Rot. Bonds8

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 7974113) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID7974113
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1OC
InChIInChI=1S/C19H19N3O6S/c1-21-29(25,26)17-12-14(8-9-16(17)27-2)19(24)28-13-18(23)22(11-10-20)15-6-4-3-5-7-15/h3-9,12,21H,11,13H2,1-2H3
InChIKeyDCORJXVXGYQOGN-UHFFFAOYSA-N
XLogP1.32
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 55304491
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305657
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
CID 55601612
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509293
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974292
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 55308525
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 31101751
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (CID 7974113) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1OC.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is DCORJXVXGYQOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-21-29(25,26)17-12-14(8-9-16(17)27-2)19(24)28-13-18(23)22(11-10-20)15-6-4-3-5-7-15/h3-9,12,21H,11,13H2,1-2H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 417.44 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7974113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).